/B3LYP/Mo Mo06O27-14H

Title:	/B3LYP/Mo Mo06O27-14H
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/94085
Program:	ADF 2019
Author:	Buils, Jordi
Formula:	H14Mo6O27
Calculation type:	Single point (Solvation)
Method(s):	DFT ( B3LYP == Not Default == )
Core Treatment :	Frozen Orbital(s)

ATOM INFO

Atomic coordinates [Å]

47
/B3LYP/Mo Mo06O27-14H
O	2.065100	-2.874100	-3.973600
O	5.197000	-4.459200	-2.070400
H	1.011300	-1.645900	-2.389800
H	5.631700	-0.470200	-1.857200
O	1.992300	-5.228800	-4.458700
O	3.696500	-7.309300	-4.640900
O	0.257900	-6.511700	-2.955700
O	0.999900	-7.979500	-5.157800
O	2.211100	-8.608300	-2.668200
O	3.104700	-5.912700	-2.400200
O	4.453400	-4.231500	-4.536500
O	2.367300	-3.734600	-1.356700
O	2.710200	-3.416700	-6.548900
O	0.191600	-2.116200	-5.767300
Mo	3.139200	-0.831100	-3.419400
O	0.378700	-4.750700	-6.706500
O	7.822200	-3.454500	-1.324400
Mo	3.277400	-4.202500	-3.165100
O	6.224300	-6.682800	-0.098000
Mo	0.721700	-3.738000	-5.316400
O	-0.600100	-4.250100	-4.040400
Mo	1.705000	-7.143100	-3.805000
O	4.058000	-2.260000	-2.615000
O	6.485600	-2.756400	-3.748600
H	5.837500	-3.391700	-4.178900
O	6.441800	-0.982000	-1.632000
O	1.642200	-0.968700	-2.068200
Mo	4.729200	-6.609200	-0.994200
H	2.392300	-2.760400	-1.217000
O	3.860400	0.548300	-2.644300
O	3.767900	-8.012500	-0.496300
H	3.452200	-3.589200	-5.896900
O	4.377700	-1.070500	-4.952300
O	1.898000	-0.139800	-4.735300
O	5.388200	-7.234900	-2.682000
O	5.369500	-2.844300	0.018600
H	2.724700	-4.191100	-7.148000
O	3.885700	-5.215200	0.139900
Mo	6.230600	-2.924700	-1.759500
H	3.200300	-4.655700	-0.371200
H	4.839500	-3.681700	0.152700
H	-0.349800	-5.133400	-3.588400
H	5.166100	-1.578200	-4.624600
H	4.694900	-7.253900	-3.468400
H	3.911200	-6.441600	-5.041000
H	2.752900	-8.376800	-1.853400
H	1.312800	-0.828600	-5.158600

MOLECULAR INFO

Charge:	-4
Multiplicity:	1

Solvation input

Division Level for Surface Triangles (NDIV)	3
Final Division Level for Triangles (NFDIV)	1
Radius of the Solvent (RSOL)	1.93000	Å
Dielectric Constant (EPSL)	78.39000
COSMO equation is solved iteratively-	conjugate-gradient
Maximun of Iterations for Charges (NCIX)	1000
Criterion for Charge convergence (CCNV)	1.0E-08
Geometry-dependent empirical factor	0.00000

JOB | SCF Converged

Bonding Energy (Summary)

Type	Value	Units
Electrostatic Energy	-218.0678	eV
Kinetic Energy	352.6523	eV
Coulomb (Steric+OrbInt) Energy	-155.4384	eV
XC Energy	-351.6179	eV
Solvation	-21.4839	eV
Total Bonding Energy	-393.9557	eV

Fit Test

Fit test: (difference of exact and fit density, squared integrated, result summed over spins)


Sum-of-Fragments:	0.00000000051781
Orthogonalized Fragments:	0.00023810745629
SCF:	0.00016058987586

MOs / SFO gross populations

AllHomo/Lumo range:

MOs Energies

Orbital Energies, all Irreps

Mulliken Atomic Charges

Multipole Derived Atomic Charges

Multipole Derived Atomic Charges (a.u.)

Multipole molecular moments

Dipole moment

X	Y	Z	Total
-67.59334717	85.07000965	53.43119313	121.08121045

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
17.81597695	315.52856458	138.00896990	-186.16564788	-247.92532717	168.34967093

Timing

Factor
Cpu	516.28
System	23.26
Elapsed	546.64

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